N,1-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 613618
• 分子式: C16H25N5O2
• 平均质量: 319.402
• 单一同位素质量: 319.20082507
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(CCc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C16H25N5O2/c1-6-7-12-10-13(21(5)18-12)16(22)20(4)9-8-14-17-15(11(2)3)23-19-14/h10-11H,6-9H2,1-5H3
• InChIKey: BKVXLVZJUPXWCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1-dimethyl-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,2-dimethyl-5-propylpyrazole-3-carboxamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-N,1-dimethyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0
• Log P: 0.45
• LOG S: -1.91

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.311323
• LogD (pH = 7.4): 2.3114116
• Log P: 2.3114128
• 摩尔折射率: 100.611 cm^3
• 极化性: 32.902187 Å^3
• 极化表面积: 77.05 Å^2